(2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid

C28H36N2O4 — CID 67791120

About (2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid

(2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid (PubChem CID 67791120) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid
• PubChem CID: 67791120
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: (2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid
• SMILES: CC(C)c1ccc(CN2C(=O)C(N[C@H](CC3CCCCC3)C(=O)O)COc3ccccc32)cc1
• InChI: InChI=1S/C28H36N2O4/c1-19(2)22-14-12-21(13-15-22)17-30-25-10-6-7-11-26(25)34-18-24(27(30)31)29-23(28(32)33)16-20-8-4-3-5-9-20/h6-7,10-15,19-20,23-24,29H,3-5,8-9,16-18H2,1-2H3,(H,32,33)/t23-,24?/m1/s1
• InChIKey: AGMNHSUYLBNMFP-MIHMCVIASA-N
• XLogP: 5.12
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid?

The IUPAC name of (2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid (CID 67791120) is (2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid?

The canonical SMILES for (2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid is CC(C)c1ccc(CN2C(=O)C(N[C@H](CC3CCCCC3)C(=O)O)COc3ccccc32)cc1.

What is the InChIKey of (2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid?

The InChIKey is AGMNHSUYLBNMFP-MIHMCVIASA-N. The full InChI is InChI=1S/C28H36N2O4/c1-19(2)22-14-12-21(13-15-22)17-30-25-10-6-7-11-26(25)34-18-24(27(30)31)29-23(28(32)33)16-20-8-4-3-5-9-20/h6-7,10-15,19-20,23-24,29H,3-5,8-9,16-18H2,1-2H3,(H,32,33)/t23-,24?/m1/s1.

What are the key properties of (2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid?

(2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid has a molecular weight of 464.61 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclohexyl-2-[[4-oxo-5-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]propanoic acid is sourced from PubChem (CID 67791120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).